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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
120 __m128i ifour = _mm_set1_epi32(4);
121 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
123 __m128 dummy_mask,cutoff_mask;
124 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
125 __m128 one = _mm_set1_ps(1.0);
126 __m128 two = _mm_set1_ps(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm_set1_ps(fr->epsfac);
139 charge = mdatoms->chargeA;
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 vftab = kernel_data->table_vdw->data;
145 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
150 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
151 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 jq1 = _mm_set1_ps(charge[inr+1]);
155 jq2 = _mm_set1_ps(charge[inr+2]);
156 jq3 = _mm_set1_ps(charge[inr+3]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
159 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
160 qq11 = _mm_mul_ps(iq1,jq1);
161 qq12 = _mm_mul_ps(iq1,jq2);
162 qq13 = _mm_mul_ps(iq1,jq3);
163 qq21 = _mm_mul_ps(iq2,jq1);
164 qq22 = _mm_mul_ps(iq2,jq2);
165 qq23 = _mm_mul_ps(iq2,jq3);
166 qq31 = _mm_mul_ps(iq3,jq1);
167 qq32 = _mm_mul_ps(iq3,jq2);
168 qq33 = _mm_mul_ps(iq3,jq3);
170 /* Avoid stupid compiler warnings */
171 jnrA = jnrB = jnrC = jnrD = 0;
180 for(iidx=0;iidx<4*DIM;iidx++)
185 /* Start outer loop over neighborlists */
186 for(iidx=0; iidx<nri; iidx++)
188 /* Load shift vector for this list */
189 i_shift_offset = DIM*shiftidx[iidx];
191 /* Load limits for loop over neighbors */
192 j_index_start = jindex[iidx];
193 j_index_end = jindex[iidx+1];
195 /* Get outer coordinate index */
197 i_coord_offset = DIM*inr;
199 /* Load i particle coords and add shift vector */
200 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
203 fix0 = _mm_setzero_ps();
204 fiy0 = _mm_setzero_ps();
205 fiz0 = _mm_setzero_ps();
206 fix1 = _mm_setzero_ps();
207 fiy1 = _mm_setzero_ps();
208 fiz1 = _mm_setzero_ps();
209 fix2 = _mm_setzero_ps();
210 fiy2 = _mm_setzero_ps();
211 fiz2 = _mm_setzero_ps();
212 fix3 = _mm_setzero_ps();
213 fiy3 = _mm_setzero_ps();
214 fiz3 = _mm_setzero_ps();
216 /* Reset potential sums */
217 velecsum = _mm_setzero_ps();
218 vvdwsum = _mm_setzero_ps();
220 /* Start inner kernel loop */
221 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
224 /* Get j neighbor index, and coordinate index */
229 j_coord_offsetA = DIM*jnrA;
230 j_coord_offsetB = DIM*jnrB;
231 j_coord_offsetC = DIM*jnrC;
232 j_coord_offsetD = DIM*jnrD;
234 /* load j atom coordinates */
235 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
236 x+j_coord_offsetC,x+j_coord_offsetD,
237 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
238 &jy2,&jz2,&jx3,&jy3,&jz3);
240 /* Calculate displacement vector */
241 dx00 = _mm_sub_ps(ix0,jx0);
242 dy00 = _mm_sub_ps(iy0,jy0);
243 dz00 = _mm_sub_ps(iz0,jz0);
244 dx11 = _mm_sub_ps(ix1,jx1);
245 dy11 = _mm_sub_ps(iy1,jy1);
246 dz11 = _mm_sub_ps(iz1,jz1);
247 dx12 = _mm_sub_ps(ix1,jx2);
248 dy12 = _mm_sub_ps(iy1,jy2);
249 dz12 = _mm_sub_ps(iz1,jz2);
250 dx13 = _mm_sub_ps(ix1,jx3);
251 dy13 = _mm_sub_ps(iy1,jy3);
252 dz13 = _mm_sub_ps(iz1,jz3);
253 dx21 = _mm_sub_ps(ix2,jx1);
254 dy21 = _mm_sub_ps(iy2,jy1);
255 dz21 = _mm_sub_ps(iz2,jz1);
256 dx22 = _mm_sub_ps(ix2,jx2);
257 dy22 = _mm_sub_ps(iy2,jy2);
258 dz22 = _mm_sub_ps(iz2,jz2);
259 dx23 = _mm_sub_ps(ix2,jx3);
260 dy23 = _mm_sub_ps(iy2,jy3);
261 dz23 = _mm_sub_ps(iz2,jz3);
262 dx31 = _mm_sub_ps(ix3,jx1);
263 dy31 = _mm_sub_ps(iy3,jy1);
264 dz31 = _mm_sub_ps(iz3,jz1);
265 dx32 = _mm_sub_ps(ix3,jx2);
266 dy32 = _mm_sub_ps(iy3,jy2);
267 dz32 = _mm_sub_ps(iz3,jz2);
268 dx33 = _mm_sub_ps(ix3,jx3);
269 dy33 = _mm_sub_ps(iy3,jy3);
270 dz33 = _mm_sub_ps(iz3,jz3);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
274 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
275 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
276 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
277 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
278 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
279 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
280 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
281 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
282 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
284 rinv00 = gmx_mm_invsqrt_ps(rsq00);
285 rinv11 = gmx_mm_invsqrt_ps(rsq11);
286 rinv12 = gmx_mm_invsqrt_ps(rsq12);
287 rinv13 = gmx_mm_invsqrt_ps(rsq13);
288 rinv21 = gmx_mm_invsqrt_ps(rsq21);
289 rinv22 = gmx_mm_invsqrt_ps(rsq22);
290 rinv23 = gmx_mm_invsqrt_ps(rsq23);
291 rinv31 = gmx_mm_invsqrt_ps(rsq31);
292 rinv32 = gmx_mm_invsqrt_ps(rsq32);
293 rinv33 = gmx_mm_invsqrt_ps(rsq33);
295 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
296 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
297 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
298 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
299 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
300 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
301 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
302 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
303 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
305 fjx0 = _mm_setzero_ps();
306 fjy0 = _mm_setzero_ps();
307 fjz0 = _mm_setzero_ps();
308 fjx1 = _mm_setzero_ps();
309 fjy1 = _mm_setzero_ps();
310 fjz1 = _mm_setzero_ps();
311 fjx2 = _mm_setzero_ps();
312 fjy2 = _mm_setzero_ps();
313 fjz2 = _mm_setzero_ps();
314 fjx3 = _mm_setzero_ps();
315 fjy3 = _mm_setzero_ps();
316 fjz3 = _mm_setzero_ps();
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r00 = _mm_mul_ps(rsq00,rinv00);
324 /* Calculate table index by multiplying r with table scale and truncate to integer */
325 rt = _mm_mul_ps(r00,vftabscale);
326 vfitab = _mm_cvttps_epi32(rt);
328 vfeps = _mm_frcz_ps(rt);
330 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
332 twovfeps = _mm_add_ps(vfeps,vfeps);
333 vfitab = _mm_slli_epi32(vfitab,3);
335 /* CUBIC SPLINE TABLE DISPERSION */
336 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
340 _MM_TRANSPOSE4_PS(Y,F,G,H);
341 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
342 VV = _mm_macc_ps(vfeps,Fp,Y);
343 vvdw6 = _mm_mul_ps(c6_00,VV);
344 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
345 fvdw6 = _mm_mul_ps(c6_00,FF);
347 /* CUBIC SPLINE TABLE REPULSION */
348 vfitab = _mm_add_epi32(vfitab,ifour);
349 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
350 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
351 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
352 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
353 _MM_TRANSPOSE4_PS(Y,F,G,H);
354 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
355 VV = _mm_macc_ps(vfeps,Fp,Y);
356 vvdw12 = _mm_mul_ps(c12_00,VV);
357 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
358 fvdw12 = _mm_mul_ps(c12_00,FF);
359 vvdw = _mm_add_ps(vvdw12,vvdw6);
360 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
367 /* Update vectorial force */
368 fix0 = _mm_macc_ps(dx00,fscal,fix0);
369 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
370 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
372 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
373 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
374 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 /* COULOMB ELECTROSTATICS */
381 velec = _mm_mul_ps(qq11,rinv11);
382 felec = _mm_mul_ps(velec,rinvsq11);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _mm_add_ps(velecsum,velec);
389 /* Update vectorial force */
390 fix1 = _mm_macc_ps(dx11,fscal,fix1);
391 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
392 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
394 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
395 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
396 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 /* COULOMB ELECTROSTATICS */
403 velec = _mm_mul_ps(qq12,rinv12);
404 felec = _mm_mul_ps(velec,rinvsq12);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_ps(velecsum,velec);
411 /* Update vectorial force */
412 fix1 = _mm_macc_ps(dx12,fscal,fix1);
413 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
414 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
416 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
417 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
418 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 /* COULOMB ELECTROSTATICS */
425 velec = _mm_mul_ps(qq13,rinv13);
426 felec = _mm_mul_ps(velec,rinvsq13);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _mm_add_ps(velecsum,velec);
433 /* Update vectorial force */
434 fix1 = _mm_macc_ps(dx13,fscal,fix1);
435 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
436 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
438 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
439 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
440 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* COULOMB ELECTROSTATICS */
447 velec = _mm_mul_ps(qq21,rinv21);
448 felec = _mm_mul_ps(velec,rinvsq21);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_ps(velecsum,velec);
455 /* Update vectorial force */
456 fix2 = _mm_macc_ps(dx21,fscal,fix2);
457 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
458 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
460 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
461 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
462 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 /* COULOMB ELECTROSTATICS */
469 velec = _mm_mul_ps(qq22,rinv22);
470 felec = _mm_mul_ps(velec,rinvsq22);
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velecsum = _mm_add_ps(velecsum,velec);
477 /* Update vectorial force */
478 fix2 = _mm_macc_ps(dx22,fscal,fix2);
479 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
480 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
482 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
483 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
484 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 /* COULOMB ELECTROSTATICS */
491 velec = _mm_mul_ps(qq23,rinv23);
492 felec = _mm_mul_ps(velec,rinvsq23);
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velecsum = _mm_add_ps(velecsum,velec);
499 /* Update vectorial force */
500 fix2 = _mm_macc_ps(dx23,fscal,fix2);
501 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
502 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
504 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
505 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
506 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
508 /**************************
509 * CALCULATE INTERACTIONS *
510 **************************/
512 /* COULOMB ELECTROSTATICS */
513 velec = _mm_mul_ps(qq31,rinv31);
514 felec = _mm_mul_ps(velec,rinvsq31);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velecsum = _mm_add_ps(velecsum,velec);
521 /* Update vectorial force */
522 fix3 = _mm_macc_ps(dx31,fscal,fix3);
523 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
524 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
526 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
527 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
528 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 /* COULOMB ELECTROSTATICS */
535 velec = _mm_mul_ps(qq32,rinv32);
536 felec = _mm_mul_ps(velec,rinvsq32);
538 /* Update potential sum for this i atom from the interaction with this j atom. */
539 velecsum = _mm_add_ps(velecsum,velec);
543 /* Update vectorial force */
544 fix3 = _mm_macc_ps(dx32,fscal,fix3);
545 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
546 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
548 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
549 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
550 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 /* COULOMB ELECTROSTATICS */
557 velec = _mm_mul_ps(qq33,rinv33);
558 felec = _mm_mul_ps(velec,rinvsq33);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velecsum = _mm_add_ps(velecsum,velec);
565 /* Update vectorial force */
566 fix3 = _mm_macc_ps(dx33,fscal,fix3);
567 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
568 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
570 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
571 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
572 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
574 fjptrA = f+j_coord_offsetA;
575 fjptrB = f+j_coord_offsetB;
576 fjptrC = f+j_coord_offsetC;
577 fjptrD = f+j_coord_offsetD;
579 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
580 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
581 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
583 /* Inner loop uses 341 flops */
589 /* Get j neighbor index, and coordinate index */
590 jnrlistA = jjnr[jidx];
591 jnrlistB = jjnr[jidx+1];
592 jnrlistC = jjnr[jidx+2];
593 jnrlistD = jjnr[jidx+3];
594 /* Sign of each element will be negative for non-real atoms.
595 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
596 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
598 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
599 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
600 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
601 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
602 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
603 j_coord_offsetA = DIM*jnrA;
604 j_coord_offsetB = DIM*jnrB;
605 j_coord_offsetC = DIM*jnrC;
606 j_coord_offsetD = DIM*jnrD;
608 /* load j atom coordinates */
609 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
610 x+j_coord_offsetC,x+j_coord_offsetD,
611 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
612 &jy2,&jz2,&jx3,&jy3,&jz3);
614 /* Calculate displacement vector */
615 dx00 = _mm_sub_ps(ix0,jx0);
616 dy00 = _mm_sub_ps(iy0,jy0);
617 dz00 = _mm_sub_ps(iz0,jz0);
618 dx11 = _mm_sub_ps(ix1,jx1);
619 dy11 = _mm_sub_ps(iy1,jy1);
620 dz11 = _mm_sub_ps(iz1,jz1);
621 dx12 = _mm_sub_ps(ix1,jx2);
622 dy12 = _mm_sub_ps(iy1,jy2);
623 dz12 = _mm_sub_ps(iz1,jz2);
624 dx13 = _mm_sub_ps(ix1,jx3);
625 dy13 = _mm_sub_ps(iy1,jy3);
626 dz13 = _mm_sub_ps(iz1,jz3);
627 dx21 = _mm_sub_ps(ix2,jx1);
628 dy21 = _mm_sub_ps(iy2,jy1);
629 dz21 = _mm_sub_ps(iz2,jz1);
630 dx22 = _mm_sub_ps(ix2,jx2);
631 dy22 = _mm_sub_ps(iy2,jy2);
632 dz22 = _mm_sub_ps(iz2,jz2);
633 dx23 = _mm_sub_ps(ix2,jx3);
634 dy23 = _mm_sub_ps(iy2,jy3);
635 dz23 = _mm_sub_ps(iz2,jz3);
636 dx31 = _mm_sub_ps(ix3,jx1);
637 dy31 = _mm_sub_ps(iy3,jy1);
638 dz31 = _mm_sub_ps(iz3,jz1);
639 dx32 = _mm_sub_ps(ix3,jx2);
640 dy32 = _mm_sub_ps(iy3,jy2);
641 dz32 = _mm_sub_ps(iz3,jz2);
642 dx33 = _mm_sub_ps(ix3,jx3);
643 dy33 = _mm_sub_ps(iy3,jy3);
644 dz33 = _mm_sub_ps(iz3,jz3);
646 /* Calculate squared distance and things based on it */
647 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
648 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
649 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
650 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
651 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
652 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
653 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
654 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
655 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
656 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
658 rinv00 = gmx_mm_invsqrt_ps(rsq00);
659 rinv11 = gmx_mm_invsqrt_ps(rsq11);
660 rinv12 = gmx_mm_invsqrt_ps(rsq12);
661 rinv13 = gmx_mm_invsqrt_ps(rsq13);
662 rinv21 = gmx_mm_invsqrt_ps(rsq21);
663 rinv22 = gmx_mm_invsqrt_ps(rsq22);
664 rinv23 = gmx_mm_invsqrt_ps(rsq23);
665 rinv31 = gmx_mm_invsqrt_ps(rsq31);
666 rinv32 = gmx_mm_invsqrt_ps(rsq32);
667 rinv33 = gmx_mm_invsqrt_ps(rsq33);
669 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
670 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
671 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
672 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
673 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
674 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
675 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
676 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
677 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
679 fjx0 = _mm_setzero_ps();
680 fjy0 = _mm_setzero_ps();
681 fjz0 = _mm_setzero_ps();
682 fjx1 = _mm_setzero_ps();
683 fjy1 = _mm_setzero_ps();
684 fjz1 = _mm_setzero_ps();
685 fjx2 = _mm_setzero_ps();
686 fjy2 = _mm_setzero_ps();
687 fjz2 = _mm_setzero_ps();
688 fjx3 = _mm_setzero_ps();
689 fjy3 = _mm_setzero_ps();
690 fjz3 = _mm_setzero_ps();
692 /**************************
693 * CALCULATE INTERACTIONS *
694 **************************/
696 r00 = _mm_mul_ps(rsq00,rinv00);
697 r00 = _mm_andnot_ps(dummy_mask,r00);
699 /* Calculate table index by multiplying r with table scale and truncate to integer */
700 rt = _mm_mul_ps(r00,vftabscale);
701 vfitab = _mm_cvttps_epi32(rt);
703 vfeps = _mm_frcz_ps(rt);
705 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
707 twovfeps = _mm_add_ps(vfeps,vfeps);
708 vfitab = _mm_slli_epi32(vfitab,3);
710 /* CUBIC SPLINE TABLE DISPERSION */
711 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
712 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
713 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
714 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
715 _MM_TRANSPOSE4_PS(Y,F,G,H);
716 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
717 VV = _mm_macc_ps(vfeps,Fp,Y);
718 vvdw6 = _mm_mul_ps(c6_00,VV);
719 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
720 fvdw6 = _mm_mul_ps(c6_00,FF);
722 /* CUBIC SPLINE TABLE REPULSION */
723 vfitab = _mm_add_epi32(vfitab,ifour);
724 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
725 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
726 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
727 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
728 _MM_TRANSPOSE4_PS(Y,F,G,H);
729 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
730 VV = _mm_macc_ps(vfeps,Fp,Y);
731 vvdw12 = _mm_mul_ps(c12_00,VV);
732 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
733 fvdw12 = _mm_mul_ps(c12_00,FF);
734 vvdw = _mm_add_ps(vvdw12,vvdw6);
735 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
739 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
743 fscal = _mm_andnot_ps(dummy_mask,fscal);
745 /* Update vectorial force */
746 fix0 = _mm_macc_ps(dx00,fscal,fix0);
747 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
748 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
750 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
751 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
752 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 /* COULOMB ELECTROSTATICS */
759 velec = _mm_mul_ps(qq11,rinv11);
760 felec = _mm_mul_ps(velec,rinvsq11);
762 /* Update potential sum for this i atom from the interaction with this j atom. */
763 velec = _mm_andnot_ps(dummy_mask,velec);
764 velecsum = _mm_add_ps(velecsum,velec);
768 fscal = _mm_andnot_ps(dummy_mask,fscal);
770 /* Update vectorial force */
771 fix1 = _mm_macc_ps(dx11,fscal,fix1);
772 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
773 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
775 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
776 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
777 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 /* COULOMB ELECTROSTATICS */
784 velec = _mm_mul_ps(qq12,rinv12);
785 felec = _mm_mul_ps(velec,rinvsq12);
787 /* Update potential sum for this i atom from the interaction with this j atom. */
788 velec = _mm_andnot_ps(dummy_mask,velec);
789 velecsum = _mm_add_ps(velecsum,velec);
793 fscal = _mm_andnot_ps(dummy_mask,fscal);
795 /* Update vectorial force */
796 fix1 = _mm_macc_ps(dx12,fscal,fix1);
797 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
798 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
800 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
801 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
802 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* COULOMB ELECTROSTATICS */
809 velec = _mm_mul_ps(qq13,rinv13);
810 felec = _mm_mul_ps(velec,rinvsq13);
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm_andnot_ps(dummy_mask,velec);
814 velecsum = _mm_add_ps(velecsum,velec);
818 fscal = _mm_andnot_ps(dummy_mask,fscal);
820 /* Update vectorial force */
821 fix1 = _mm_macc_ps(dx13,fscal,fix1);
822 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
823 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
825 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
826 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
827 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 /* COULOMB ELECTROSTATICS */
834 velec = _mm_mul_ps(qq21,rinv21);
835 felec = _mm_mul_ps(velec,rinvsq21);
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_andnot_ps(dummy_mask,velec);
839 velecsum = _mm_add_ps(velecsum,velec);
843 fscal = _mm_andnot_ps(dummy_mask,fscal);
845 /* Update vectorial force */
846 fix2 = _mm_macc_ps(dx21,fscal,fix2);
847 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
848 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
850 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
851 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
852 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* COULOMB ELECTROSTATICS */
859 velec = _mm_mul_ps(qq22,rinv22);
860 felec = _mm_mul_ps(velec,rinvsq22);
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm_andnot_ps(dummy_mask,velec);
864 velecsum = _mm_add_ps(velecsum,velec);
868 fscal = _mm_andnot_ps(dummy_mask,fscal);
870 /* Update vectorial force */
871 fix2 = _mm_macc_ps(dx22,fscal,fix2);
872 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
873 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
875 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
876 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
877 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
879 /**************************
880 * CALCULATE INTERACTIONS *
881 **************************/
883 /* COULOMB ELECTROSTATICS */
884 velec = _mm_mul_ps(qq23,rinv23);
885 felec = _mm_mul_ps(velec,rinvsq23);
887 /* Update potential sum for this i atom from the interaction with this j atom. */
888 velec = _mm_andnot_ps(dummy_mask,velec);
889 velecsum = _mm_add_ps(velecsum,velec);
893 fscal = _mm_andnot_ps(dummy_mask,fscal);
895 /* Update vectorial force */
896 fix2 = _mm_macc_ps(dx23,fscal,fix2);
897 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
898 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
900 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
901 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
902 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 /* COULOMB ELECTROSTATICS */
909 velec = _mm_mul_ps(qq31,rinv31);
910 felec = _mm_mul_ps(velec,rinvsq31);
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_andnot_ps(dummy_mask,velec);
914 velecsum = _mm_add_ps(velecsum,velec);
918 fscal = _mm_andnot_ps(dummy_mask,fscal);
920 /* Update vectorial force */
921 fix3 = _mm_macc_ps(dx31,fscal,fix3);
922 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
923 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
925 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
926 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
927 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 /* COULOMB ELECTROSTATICS */
934 velec = _mm_mul_ps(qq32,rinv32);
935 felec = _mm_mul_ps(velec,rinvsq32);
937 /* Update potential sum for this i atom from the interaction with this j atom. */
938 velec = _mm_andnot_ps(dummy_mask,velec);
939 velecsum = _mm_add_ps(velecsum,velec);
943 fscal = _mm_andnot_ps(dummy_mask,fscal);
945 /* Update vectorial force */
946 fix3 = _mm_macc_ps(dx32,fscal,fix3);
947 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
948 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
950 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
951 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
952 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
954 /**************************
955 * CALCULATE INTERACTIONS *
956 **************************/
958 /* COULOMB ELECTROSTATICS */
959 velec = _mm_mul_ps(qq33,rinv33);
960 felec = _mm_mul_ps(velec,rinvsq33);
962 /* Update potential sum for this i atom from the interaction with this j atom. */
963 velec = _mm_andnot_ps(dummy_mask,velec);
964 velecsum = _mm_add_ps(velecsum,velec);
968 fscal = _mm_andnot_ps(dummy_mask,fscal);
970 /* Update vectorial force */
971 fix3 = _mm_macc_ps(dx33,fscal,fix3);
972 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
973 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
975 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
976 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
977 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
979 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
980 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
981 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
982 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
984 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
985 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
986 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
988 /* Inner loop uses 342 flops */
991 /* End of innermost loop */
993 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
994 f+i_coord_offset,fshift+i_shift_offset);
997 /* Update potential energies */
998 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
999 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1001 /* Increment number of inner iterations */
1002 inneriter += j_index_end - j_index_start;
1004 /* Outer loop uses 26 flops */
1007 /* Increment number of outer iterations */
1010 /* Update outer/inner flops */
1012 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*342);
1015 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1016 * Electrostatics interaction: Coulomb
1017 * VdW interaction: CubicSplineTable
1018 * Geometry: Water4-Water4
1019 * Calculate force/pot: Force
1022 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1023 (t_nblist * gmx_restrict nlist,
1024 rvec * gmx_restrict xx,
1025 rvec * gmx_restrict ff,
1026 t_forcerec * gmx_restrict fr,
1027 t_mdatoms * gmx_restrict mdatoms,
1028 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1029 t_nrnb * gmx_restrict nrnb)
1031 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1032 * just 0 for non-waters.
1033 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1034 * jnr indices corresponding to data put in the four positions in the SIMD register.
1036 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1037 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1038 int jnrA,jnrB,jnrC,jnrD;
1039 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1040 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1041 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1042 real rcutoff_scalar;
1043 real *shiftvec,*fshift,*x,*f;
1044 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1045 real scratch[4*DIM];
1046 __m128 fscal,rcutoff,rcutoff2,jidxall;
1048 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1050 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1052 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1054 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1055 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1056 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1057 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1058 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1059 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1060 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1061 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1062 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1063 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1064 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1065 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1066 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1067 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1068 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1069 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1070 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1071 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1072 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1073 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1076 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1079 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1080 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1082 __m128i ifour = _mm_set1_epi32(4);
1083 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1085 __m128 dummy_mask,cutoff_mask;
1086 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1087 __m128 one = _mm_set1_ps(1.0);
1088 __m128 two = _mm_set1_ps(2.0);
1094 jindex = nlist->jindex;
1096 shiftidx = nlist->shift;
1098 shiftvec = fr->shift_vec[0];
1099 fshift = fr->fshift[0];
1100 facel = _mm_set1_ps(fr->epsfac);
1101 charge = mdatoms->chargeA;
1102 nvdwtype = fr->ntype;
1103 vdwparam = fr->nbfp;
1104 vdwtype = mdatoms->typeA;
1106 vftab = kernel_data->table_vdw->data;
1107 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1109 /* Setup water-specific parameters */
1110 inr = nlist->iinr[0];
1111 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1112 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1113 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1114 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1116 jq1 = _mm_set1_ps(charge[inr+1]);
1117 jq2 = _mm_set1_ps(charge[inr+2]);
1118 jq3 = _mm_set1_ps(charge[inr+3]);
1119 vdwjidx0A = 2*vdwtype[inr+0];
1120 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1121 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1122 qq11 = _mm_mul_ps(iq1,jq1);
1123 qq12 = _mm_mul_ps(iq1,jq2);
1124 qq13 = _mm_mul_ps(iq1,jq3);
1125 qq21 = _mm_mul_ps(iq2,jq1);
1126 qq22 = _mm_mul_ps(iq2,jq2);
1127 qq23 = _mm_mul_ps(iq2,jq3);
1128 qq31 = _mm_mul_ps(iq3,jq1);
1129 qq32 = _mm_mul_ps(iq3,jq2);
1130 qq33 = _mm_mul_ps(iq3,jq3);
1132 /* Avoid stupid compiler warnings */
1133 jnrA = jnrB = jnrC = jnrD = 0;
1134 j_coord_offsetA = 0;
1135 j_coord_offsetB = 0;
1136 j_coord_offsetC = 0;
1137 j_coord_offsetD = 0;
1142 for(iidx=0;iidx<4*DIM;iidx++)
1144 scratch[iidx] = 0.0;
1147 /* Start outer loop over neighborlists */
1148 for(iidx=0; iidx<nri; iidx++)
1150 /* Load shift vector for this list */
1151 i_shift_offset = DIM*shiftidx[iidx];
1153 /* Load limits for loop over neighbors */
1154 j_index_start = jindex[iidx];
1155 j_index_end = jindex[iidx+1];
1157 /* Get outer coordinate index */
1159 i_coord_offset = DIM*inr;
1161 /* Load i particle coords and add shift vector */
1162 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1163 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1165 fix0 = _mm_setzero_ps();
1166 fiy0 = _mm_setzero_ps();
1167 fiz0 = _mm_setzero_ps();
1168 fix1 = _mm_setzero_ps();
1169 fiy1 = _mm_setzero_ps();
1170 fiz1 = _mm_setzero_ps();
1171 fix2 = _mm_setzero_ps();
1172 fiy2 = _mm_setzero_ps();
1173 fiz2 = _mm_setzero_ps();
1174 fix3 = _mm_setzero_ps();
1175 fiy3 = _mm_setzero_ps();
1176 fiz3 = _mm_setzero_ps();
1178 /* Start inner kernel loop */
1179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1182 /* Get j neighbor index, and coordinate index */
1184 jnrB = jjnr[jidx+1];
1185 jnrC = jjnr[jidx+2];
1186 jnrD = jjnr[jidx+3];
1187 j_coord_offsetA = DIM*jnrA;
1188 j_coord_offsetB = DIM*jnrB;
1189 j_coord_offsetC = DIM*jnrC;
1190 j_coord_offsetD = DIM*jnrD;
1192 /* load j atom coordinates */
1193 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1194 x+j_coord_offsetC,x+j_coord_offsetD,
1195 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1196 &jy2,&jz2,&jx3,&jy3,&jz3);
1198 /* Calculate displacement vector */
1199 dx00 = _mm_sub_ps(ix0,jx0);
1200 dy00 = _mm_sub_ps(iy0,jy0);
1201 dz00 = _mm_sub_ps(iz0,jz0);
1202 dx11 = _mm_sub_ps(ix1,jx1);
1203 dy11 = _mm_sub_ps(iy1,jy1);
1204 dz11 = _mm_sub_ps(iz1,jz1);
1205 dx12 = _mm_sub_ps(ix1,jx2);
1206 dy12 = _mm_sub_ps(iy1,jy2);
1207 dz12 = _mm_sub_ps(iz1,jz2);
1208 dx13 = _mm_sub_ps(ix1,jx3);
1209 dy13 = _mm_sub_ps(iy1,jy3);
1210 dz13 = _mm_sub_ps(iz1,jz3);
1211 dx21 = _mm_sub_ps(ix2,jx1);
1212 dy21 = _mm_sub_ps(iy2,jy1);
1213 dz21 = _mm_sub_ps(iz2,jz1);
1214 dx22 = _mm_sub_ps(ix2,jx2);
1215 dy22 = _mm_sub_ps(iy2,jy2);
1216 dz22 = _mm_sub_ps(iz2,jz2);
1217 dx23 = _mm_sub_ps(ix2,jx3);
1218 dy23 = _mm_sub_ps(iy2,jy3);
1219 dz23 = _mm_sub_ps(iz2,jz3);
1220 dx31 = _mm_sub_ps(ix3,jx1);
1221 dy31 = _mm_sub_ps(iy3,jy1);
1222 dz31 = _mm_sub_ps(iz3,jz1);
1223 dx32 = _mm_sub_ps(ix3,jx2);
1224 dy32 = _mm_sub_ps(iy3,jy2);
1225 dz32 = _mm_sub_ps(iz3,jz2);
1226 dx33 = _mm_sub_ps(ix3,jx3);
1227 dy33 = _mm_sub_ps(iy3,jy3);
1228 dz33 = _mm_sub_ps(iz3,jz3);
1230 /* Calculate squared distance and things based on it */
1231 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1232 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1233 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1234 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1235 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1236 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1237 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1238 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1239 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1240 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1242 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1243 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1244 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1245 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1246 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1247 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1248 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1249 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1250 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1251 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1253 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1254 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1255 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1256 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1257 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1258 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1259 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1260 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1261 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1263 fjx0 = _mm_setzero_ps();
1264 fjy0 = _mm_setzero_ps();
1265 fjz0 = _mm_setzero_ps();
1266 fjx1 = _mm_setzero_ps();
1267 fjy1 = _mm_setzero_ps();
1268 fjz1 = _mm_setzero_ps();
1269 fjx2 = _mm_setzero_ps();
1270 fjy2 = _mm_setzero_ps();
1271 fjz2 = _mm_setzero_ps();
1272 fjx3 = _mm_setzero_ps();
1273 fjy3 = _mm_setzero_ps();
1274 fjz3 = _mm_setzero_ps();
1276 /**************************
1277 * CALCULATE INTERACTIONS *
1278 **************************/
1280 r00 = _mm_mul_ps(rsq00,rinv00);
1282 /* Calculate table index by multiplying r with table scale and truncate to integer */
1283 rt = _mm_mul_ps(r00,vftabscale);
1284 vfitab = _mm_cvttps_epi32(rt);
1286 vfeps = _mm_frcz_ps(rt);
1288 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1290 twovfeps = _mm_add_ps(vfeps,vfeps);
1291 vfitab = _mm_slli_epi32(vfitab,3);
1293 /* CUBIC SPLINE TABLE DISPERSION */
1294 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1295 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1296 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1297 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1298 _MM_TRANSPOSE4_PS(Y,F,G,H);
1299 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1300 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1301 fvdw6 = _mm_mul_ps(c6_00,FF);
1303 /* CUBIC SPLINE TABLE REPULSION */
1304 vfitab = _mm_add_epi32(vfitab,ifour);
1305 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1306 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1307 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1308 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1309 _MM_TRANSPOSE4_PS(Y,F,G,H);
1310 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1311 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1312 fvdw12 = _mm_mul_ps(c12_00,FF);
1313 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1317 /* Update vectorial force */
1318 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1319 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1320 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1322 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1323 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1324 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 /* COULOMB ELECTROSTATICS */
1331 velec = _mm_mul_ps(qq11,rinv11);
1332 felec = _mm_mul_ps(velec,rinvsq11);
1336 /* Update vectorial force */
1337 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1338 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1339 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1341 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1342 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1343 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1345 /**************************
1346 * CALCULATE INTERACTIONS *
1347 **************************/
1349 /* COULOMB ELECTROSTATICS */
1350 velec = _mm_mul_ps(qq12,rinv12);
1351 felec = _mm_mul_ps(velec,rinvsq12);
1355 /* Update vectorial force */
1356 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1357 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1358 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1360 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1361 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1362 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1364 /**************************
1365 * CALCULATE INTERACTIONS *
1366 **************************/
1368 /* COULOMB ELECTROSTATICS */
1369 velec = _mm_mul_ps(qq13,rinv13);
1370 felec = _mm_mul_ps(velec,rinvsq13);
1374 /* Update vectorial force */
1375 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1376 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1377 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1379 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1380 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1381 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1383 /**************************
1384 * CALCULATE INTERACTIONS *
1385 **************************/
1387 /* COULOMB ELECTROSTATICS */
1388 velec = _mm_mul_ps(qq21,rinv21);
1389 felec = _mm_mul_ps(velec,rinvsq21);
1393 /* Update vectorial force */
1394 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1395 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1396 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1398 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1399 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1400 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 /* COULOMB ELECTROSTATICS */
1407 velec = _mm_mul_ps(qq22,rinv22);
1408 felec = _mm_mul_ps(velec,rinvsq22);
1412 /* Update vectorial force */
1413 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1414 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1415 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1417 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1418 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1419 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1421 /**************************
1422 * CALCULATE INTERACTIONS *
1423 **************************/
1425 /* COULOMB ELECTROSTATICS */
1426 velec = _mm_mul_ps(qq23,rinv23);
1427 felec = _mm_mul_ps(velec,rinvsq23);
1431 /* Update vectorial force */
1432 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1433 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1434 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1436 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1437 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1438 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 /* COULOMB ELECTROSTATICS */
1445 velec = _mm_mul_ps(qq31,rinv31);
1446 felec = _mm_mul_ps(velec,rinvsq31);
1450 /* Update vectorial force */
1451 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1452 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1453 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1455 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1456 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1457 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1459 /**************************
1460 * CALCULATE INTERACTIONS *
1461 **************************/
1463 /* COULOMB ELECTROSTATICS */
1464 velec = _mm_mul_ps(qq32,rinv32);
1465 felec = _mm_mul_ps(velec,rinvsq32);
1469 /* Update vectorial force */
1470 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1471 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1472 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1474 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1475 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1476 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1482 /* COULOMB ELECTROSTATICS */
1483 velec = _mm_mul_ps(qq33,rinv33);
1484 felec = _mm_mul_ps(velec,rinvsq33);
1488 /* Update vectorial force */
1489 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1490 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1491 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1493 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1494 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1495 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1497 fjptrA = f+j_coord_offsetA;
1498 fjptrB = f+j_coord_offsetB;
1499 fjptrC = f+j_coord_offsetC;
1500 fjptrD = f+j_coord_offsetD;
1502 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1503 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1504 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1506 /* Inner loop uses 324 flops */
1509 if(jidx<j_index_end)
1512 /* Get j neighbor index, and coordinate index */
1513 jnrlistA = jjnr[jidx];
1514 jnrlistB = jjnr[jidx+1];
1515 jnrlistC = jjnr[jidx+2];
1516 jnrlistD = jjnr[jidx+3];
1517 /* Sign of each element will be negative for non-real atoms.
1518 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1519 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1521 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1522 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1523 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1524 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1525 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1526 j_coord_offsetA = DIM*jnrA;
1527 j_coord_offsetB = DIM*jnrB;
1528 j_coord_offsetC = DIM*jnrC;
1529 j_coord_offsetD = DIM*jnrD;
1531 /* load j atom coordinates */
1532 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1533 x+j_coord_offsetC,x+j_coord_offsetD,
1534 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1535 &jy2,&jz2,&jx3,&jy3,&jz3);
1537 /* Calculate displacement vector */
1538 dx00 = _mm_sub_ps(ix0,jx0);
1539 dy00 = _mm_sub_ps(iy0,jy0);
1540 dz00 = _mm_sub_ps(iz0,jz0);
1541 dx11 = _mm_sub_ps(ix1,jx1);
1542 dy11 = _mm_sub_ps(iy1,jy1);
1543 dz11 = _mm_sub_ps(iz1,jz1);
1544 dx12 = _mm_sub_ps(ix1,jx2);
1545 dy12 = _mm_sub_ps(iy1,jy2);
1546 dz12 = _mm_sub_ps(iz1,jz2);
1547 dx13 = _mm_sub_ps(ix1,jx3);
1548 dy13 = _mm_sub_ps(iy1,jy3);
1549 dz13 = _mm_sub_ps(iz1,jz3);
1550 dx21 = _mm_sub_ps(ix2,jx1);
1551 dy21 = _mm_sub_ps(iy2,jy1);
1552 dz21 = _mm_sub_ps(iz2,jz1);
1553 dx22 = _mm_sub_ps(ix2,jx2);
1554 dy22 = _mm_sub_ps(iy2,jy2);
1555 dz22 = _mm_sub_ps(iz2,jz2);
1556 dx23 = _mm_sub_ps(ix2,jx3);
1557 dy23 = _mm_sub_ps(iy2,jy3);
1558 dz23 = _mm_sub_ps(iz2,jz3);
1559 dx31 = _mm_sub_ps(ix3,jx1);
1560 dy31 = _mm_sub_ps(iy3,jy1);
1561 dz31 = _mm_sub_ps(iz3,jz1);
1562 dx32 = _mm_sub_ps(ix3,jx2);
1563 dy32 = _mm_sub_ps(iy3,jy2);
1564 dz32 = _mm_sub_ps(iz3,jz2);
1565 dx33 = _mm_sub_ps(ix3,jx3);
1566 dy33 = _mm_sub_ps(iy3,jy3);
1567 dz33 = _mm_sub_ps(iz3,jz3);
1569 /* Calculate squared distance and things based on it */
1570 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1571 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1572 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1573 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1574 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1575 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1576 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1577 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1578 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1579 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1581 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1582 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1583 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1584 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1585 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1586 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1587 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1588 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1589 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1590 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1592 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1593 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1594 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1595 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1596 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1597 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1598 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1599 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1600 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1602 fjx0 = _mm_setzero_ps();
1603 fjy0 = _mm_setzero_ps();
1604 fjz0 = _mm_setzero_ps();
1605 fjx1 = _mm_setzero_ps();
1606 fjy1 = _mm_setzero_ps();
1607 fjz1 = _mm_setzero_ps();
1608 fjx2 = _mm_setzero_ps();
1609 fjy2 = _mm_setzero_ps();
1610 fjz2 = _mm_setzero_ps();
1611 fjx3 = _mm_setzero_ps();
1612 fjy3 = _mm_setzero_ps();
1613 fjz3 = _mm_setzero_ps();
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1619 r00 = _mm_mul_ps(rsq00,rinv00);
1620 r00 = _mm_andnot_ps(dummy_mask,r00);
1622 /* Calculate table index by multiplying r with table scale and truncate to integer */
1623 rt = _mm_mul_ps(r00,vftabscale);
1624 vfitab = _mm_cvttps_epi32(rt);
1626 vfeps = _mm_frcz_ps(rt);
1628 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1630 twovfeps = _mm_add_ps(vfeps,vfeps);
1631 vfitab = _mm_slli_epi32(vfitab,3);
1633 /* CUBIC SPLINE TABLE DISPERSION */
1634 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1635 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1636 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1637 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1638 _MM_TRANSPOSE4_PS(Y,F,G,H);
1639 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1640 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1641 fvdw6 = _mm_mul_ps(c6_00,FF);
1643 /* CUBIC SPLINE TABLE REPULSION */
1644 vfitab = _mm_add_epi32(vfitab,ifour);
1645 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1646 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1647 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1648 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1649 _MM_TRANSPOSE4_PS(Y,F,G,H);
1650 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1651 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1652 fvdw12 = _mm_mul_ps(c12_00,FF);
1653 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1657 fscal = _mm_andnot_ps(dummy_mask,fscal);
1659 /* Update vectorial force */
1660 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1661 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1662 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1664 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1665 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1666 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 /* COULOMB ELECTROSTATICS */
1673 velec = _mm_mul_ps(qq11,rinv11);
1674 felec = _mm_mul_ps(velec,rinvsq11);
1678 fscal = _mm_andnot_ps(dummy_mask,fscal);
1680 /* Update vectorial force */
1681 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1682 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1683 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1685 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1686 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1687 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1689 /**************************
1690 * CALCULATE INTERACTIONS *
1691 **************************/
1693 /* COULOMB ELECTROSTATICS */
1694 velec = _mm_mul_ps(qq12,rinv12);
1695 felec = _mm_mul_ps(velec,rinvsq12);
1699 fscal = _mm_andnot_ps(dummy_mask,fscal);
1701 /* Update vectorial force */
1702 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1703 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1704 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1706 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1707 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1708 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1710 /**************************
1711 * CALCULATE INTERACTIONS *
1712 **************************/
1714 /* COULOMB ELECTROSTATICS */
1715 velec = _mm_mul_ps(qq13,rinv13);
1716 felec = _mm_mul_ps(velec,rinvsq13);
1720 fscal = _mm_andnot_ps(dummy_mask,fscal);
1722 /* Update vectorial force */
1723 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1724 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1725 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1727 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1728 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1729 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1731 /**************************
1732 * CALCULATE INTERACTIONS *
1733 **************************/
1735 /* COULOMB ELECTROSTATICS */
1736 velec = _mm_mul_ps(qq21,rinv21);
1737 felec = _mm_mul_ps(velec,rinvsq21);
1741 fscal = _mm_andnot_ps(dummy_mask,fscal);
1743 /* Update vectorial force */
1744 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1745 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1746 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1748 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1749 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1750 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1752 /**************************
1753 * CALCULATE INTERACTIONS *
1754 **************************/
1756 /* COULOMB ELECTROSTATICS */
1757 velec = _mm_mul_ps(qq22,rinv22);
1758 felec = _mm_mul_ps(velec,rinvsq22);
1762 fscal = _mm_andnot_ps(dummy_mask,fscal);
1764 /* Update vectorial force */
1765 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1766 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1767 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1769 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1770 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1771 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1773 /**************************
1774 * CALCULATE INTERACTIONS *
1775 **************************/
1777 /* COULOMB ELECTROSTATICS */
1778 velec = _mm_mul_ps(qq23,rinv23);
1779 felec = _mm_mul_ps(velec,rinvsq23);
1783 fscal = _mm_andnot_ps(dummy_mask,fscal);
1785 /* Update vectorial force */
1786 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1787 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1788 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1790 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1791 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1792 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1794 /**************************
1795 * CALCULATE INTERACTIONS *
1796 **************************/
1798 /* COULOMB ELECTROSTATICS */
1799 velec = _mm_mul_ps(qq31,rinv31);
1800 felec = _mm_mul_ps(velec,rinvsq31);
1804 fscal = _mm_andnot_ps(dummy_mask,fscal);
1806 /* Update vectorial force */
1807 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1808 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1809 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1811 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1812 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1813 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1815 /**************************
1816 * CALCULATE INTERACTIONS *
1817 **************************/
1819 /* COULOMB ELECTROSTATICS */
1820 velec = _mm_mul_ps(qq32,rinv32);
1821 felec = _mm_mul_ps(velec,rinvsq32);
1825 fscal = _mm_andnot_ps(dummy_mask,fscal);
1827 /* Update vectorial force */
1828 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1829 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1830 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1832 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1833 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1834 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 /* COULOMB ELECTROSTATICS */
1841 velec = _mm_mul_ps(qq33,rinv33);
1842 felec = _mm_mul_ps(velec,rinvsq33);
1846 fscal = _mm_andnot_ps(dummy_mask,fscal);
1848 /* Update vectorial force */
1849 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1850 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1851 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1853 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1854 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1855 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1857 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1858 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1859 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1860 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1862 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1863 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1864 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1866 /* Inner loop uses 325 flops */
1869 /* End of innermost loop */
1871 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1872 f+i_coord_offset,fshift+i_shift_offset);
1874 /* Increment number of inner iterations */
1875 inneriter += j_index_end - j_index_start;
1877 /* Outer loop uses 24 flops */
1880 /* Increment number of outer iterations */
1883 /* Update outer/inner flops */
1885 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);